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GPCR

Name	5-hydroxytryptamine receptor 1A
Species	Rattus norvegicus (Rat)
Gene	Htr1a
Synonym	5-HT1A receptor 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled 5-HT1A ADRB2RL1 ADRBRL1 5-HT-1A Gpcr18 Serotonin receptor 1A [ Show all ]
Disease	N/A for non-human GPCRs
Length	422
Amino acid sequence	MDVFSFGQGNNTTASQEPFGTGGNVTSISDVTFSYQVITSLLLGTLIFCAVLGNACVVAAIALERSLQNVANYLIGSLAVTDLMVSVLVLPMAALYQVLNKWTLGQVTCDLFIALDVLCCTSSILHLCAIALDRYWAITDPIDYVNKRTPRRAAALISLTWLIGFLISIPPMLGWRTPEDRSDPDACTISKDHGYTIYSTFGAFYIPLLLMLVLYGRIFRAARFRIRKTVRKVEKKGAGTSLGTSSAPPPKKSLNGQPGSGDWRRCAENRAVGTPCTNGAVRQGDDEATLEVIEVHRVGNSKEHLPLPSESGSNSYAPACLERKNERNAEAKRKMALARERKTVKTLGIIMGTFILCWLPFFIVALVLPFCESSCHMPALLGAIINWLGYSNSLLNPVIYAYFNKDFQNAFKKIIKCKFCRR
UniProt	P19327
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL273
IUPHAR	1
DrugBank	N/A

Ligand

Name	pergolide
Molecular formula	C19H26N2S
IUPAC name	(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Molecular weight	314.491
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	4.2
Synonyms	DTXSID2023438 KBio2_004695 LY-127,809 NCGC00142538-01 (8beta)-8-[(methylthio)methyl]-6-propylergoline Pergolide (INN) 66104-23-2 (mesylate) Prestwick1_000295 AB00053740_15 Spectrum3_001588 BIDD:GT0177 UNII-24MJ822NZ9 BSPBio_003156 CHEMBL531 D04JCN HMS2089C18 KBioGR_001409 NCGC00017366-03 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene NINDS_000442 Pergolidum 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline(pergolide) SBI-0050957.P003 AJ-45611 Spectrum_001647 BPBio1_001211 [2-(1H-Indol-4-yl)-ethyl]-methyl-amine CC-33590 DB01186 KBio1_000442 LS-64479 NCGC00017366-06 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline Pergolida [INN-Spanish] Permax (TN) AB00053740-13 SPBio_002449 BDBM50017543 ST057534 BRD-K60770992-066-15-1 CHEMBL1275 Ergoline, 8-((methylthio)methyl)-6-propyl-, (8beta)- KBio2_007263 LY-127809 NCGC00142538-02 104P221 Pergolide Methanesulfonate 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium(Pergolide) Prestwick2_000295 AC1L2IT3 Spectrum4_000835 Biomol-NT_000025 YEHCICAEULNIGD-MZMPZRCHSA-N C-19410 cid_47811 D08339 IDI1_000442 KBioSS_002127 NCGC00017366-04 (6aR,9R,10aR)-9-(Methylthiomethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline P2200 5-Bromo-7-methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide Pergolidum [INN-Latin] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, mesylate (Pergolide) SCHEMBL26921 AN-599 SR-01000721840 BRD-K60770992-001-01-8 CCG-205064 DivK1c_000442 KBio2_002127 LY 141B NCGC00017366-10 (8beta)-8-[(methylsulfanyl)methyl]-6-propylergoline 66104-22-1 Prestwick0_000295 AB00053740_14 Spectrum2_001970 BDBM50028421 TNP00315 BSPBio_000230 GTPL48 KBio3_002656 NCGC00017366-02 (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0;{2,7}.0;{12,16}]hexadeca-1(16),9,12,14-tetraene NCGC00142538-03 24MJ822NZ9 Pergolide [INN:BAN] 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline Prestwick3_000295 AC1Q7DT2 Spectrum5_001649 BPBio1_000254 ZINC3786466 C07425 D-8beta-[(Methylthio)methyl]-6-propylergoline InChI=1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s Lopac0_000984 NCGC00017366-05 (6aR,9R,10aR)-9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-7-ium Pergolida Permax 9-Methylsulfanylmethyl-7-propyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline; compound with methanesulfonic acid SPBio_002099 BCP18331 SR-01000721840-8 BRD-K60770992-066-05-2 CHEBI:63617 [ Show all ]
Inchi Key	YEHCICAEULNIGD-MZMPZRCHSA-N
Inchi ID	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
PubChem CID	47811
ChEMBL	CHEMBL531
IUPHAR	48
BindingDB	50028421, 50017543
DrugBank	DB01186
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	15.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	8.468 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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